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ASINEX-ZINC01821446

 MMsINC code: MMs00258652
Type: Neutral
Formula: C9H18N2O3S
SMILES:   S(CCC(NC(=O)CN)C(OCC)=O)C
InChI:   InChI=1/C9H18N2O3S/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10/h7H,3-6,10H2,1-2H3,(H,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=61.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.32 g/mol  logS: -1.3835  SlogP: -0.2539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838924  Sterimol/B1: 3.17546  Sterimol/B2: 3.3388  Sterimol/B3: 4.08448
  Sterimol/B4: 7.18022  Sterimol/L: 13.5709 
 
 Surface and Volume Properties
  Accessible surface: 489.419  Positive charged surface: 348.888  Negative charged surface: 140.531  Volume: 223.375
  Hydrophobic surface: 299.001  Hydrophilic surface: 190.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00258653
ASINEX-ZINC01821446